3-(3,4-dichlorophenyl)-1,6-dimethyl-1H,5H,6H,7H-pyrimido[5,4-e][1,2,4]triazine-5,7-dione

• ChemBase ID: 191846
• Molecular Formular: C13H9Cl2N5O2
• Molecular Mass: 338.14886
• Monoisotopic Mass: 337.01332991
• SMILES: c12c(nc(=O)n(c2=O)C)n(nc(n1)c1cc(c(cc1)Cl)Cl)C
• Canonical SMILES: Clc1ccc(cc1Cl)c1nn(C)c2c(n1)c(=O)n(c(=O)n2)C
• InChI: InChI=1S/C13H9Cl2N5O2/c1-19-12(21)9-11(17-13(19)22)20(2)18-10(16-9)6-3-4-7(14)8(15)5-6/h3-5H,1-2H3
• InChIKey: WXPVEFQJXLQDFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dichlorophenyl)-1,6-dimethyl-1H,5H,6H,7H-pyrimido[5,4-e][1,2,4]triazine-5,7-dione
• IUPAC Traditional name: 3-(3,4-dichlorophenyl)-1,6-dimethylpyrimido[5,4-e][1,2,4]triazine-5,7-dione

Database IDs

• PubChem SID: 164247756
• PubChem CID: 322477

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.9925166
• LogD (pH = 7.4): 1.9925166
• Log P: 1.9925166
• Molar Refractivity: 80.7823 cm^3
• Polarizability: 30.310173 Å^3
• Polar Surface Area: 77.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds